# Correlation of hydrogen atom naming systems, including diastereotopic # protons. The original version of this table was created by Charles # Hoogstraten. # # BMRB = System in use at BioMagResBank (IUPAC/IUB Biochemistry 9, 3471-3479 # [1970]). # # SC = Stereochemical designations # # UCSF = Mardigras-type software (peptide protonated with newhyd utility). # # XPLOR = Peptide protonated with XPLOR 3.1. Atom nomenclature is derived # from the X-PLOR topology file topallhdg.pro. # # MSI = Artificial peptide created with InsightII. For the side chain # protons attached to nitrogen in ASN, GLN, and ARG, the atom # nomenclature does not reflect the potential stereoisomerism of the # planar amide and guanidinium groups. The correlation with Z and E # nomenclature listed here simply reflects the state of the artificial # peptide generated as an example. The CG1 and CG2 atoms for VAL in a # peptide generated by InsightII are not labeled according to IUPAC # rules, while the CD1 and CD2 atoms for LEU are. # # PDB = PDB nomenclature (Taken from PDB entry 6I1B REVDAT 15-OCT-92.) # # SYBYL = The atom nomenclature was taken from the xxx.res files supplied with # the software package Sybyl version 6.2 from Tripos, Inc. # # MIDAS = MidasPlus from the Computer Graphics Laboratory at UCSF. The atom # nomenclature has been taken from the XXX.ins files supplied with the # software. The prochiral atoms have not been correlated with the # BMRB assignments at this time. Hydrogens are not included in the # XXX.ins template files. # # Note-1: The prochiral methyl group names may reflect convention of code # generating heavy atom names if protons are added later. # # Note-2: '*' The stereochemical assignments for the named atoms have not been # determined for these software systems. # # Note-3: The Z and E nomenclature is defined in the paper by Blackwood, J.E., # Gladys, C.L., Loening, K.L., Petrarca, A.E., and Rush, J.E., # "Unambiguous Specification of Stereoisomerism about a Double Bond," # J. Amer. Chem. Soc. 90, 509-510 (1968). # # Note-3: For the terminal amine and carboxyl atoms, 'X' has been used as a # dummy value for the amino acid type. # # Note-4: The terminal secondary amine protons for PRO have been included # with the other PRO atoms. # # Note-5: Fields in the table are separated by tabs. # # Note-6: Please report errors, updates, or extensions to Eldon Ulrich # (elu@nmrfam.wisc.edu) # A.A. XPLOR MSI # ---- ----- ---- ALA HN HN ALA HA HA ALA HB1 HB1 ALA HB2 HB2 ALA HB3 HB3 ALA C C ALA CA CA ALA CB CB ALA N N ALA O O ARG HN HN ARG HA HA ARG HB2 HB1 ARG HB1 HB2 ARG HG2 HG1 ARG HG1 HG2 ARG HD2 HD1 ARG HD1 HD2 ARG HE HE ARG HH11 HH11 ARG HH12 HH12 ARG HH21 HH22 ARG HH22 HH21 ARG C C ARG CA CA ARG CB CB ARG CG CG ARG CD CD ARG CZ CZ ARG N N ARG NE NE ARG NH1 NH1 ARG NH2 NH2 ARG O O ASP HN HN ASP HA HA ASP HB2 HB1 ASP HB1 HB2 ASP HD2 ASP C C ASP CA CA ASP CB CB ASP CG CG ASP N N ASP O O ASP OD1 OD1 ASP OD2 OD2 ASN HN HN ASN HA HA ASN HB2 HB1 ASN HB1 HB2 ASN HD21 HD21 ASN HD22 HD22 ASN C C ASN CA CA ASN CB CB ASN CG CG ASN N N ASN ND2 ND2 ASN O O ASN OD1 OD1 CYS HN HN CYS HA HA CYS HB2 HB1 CYS HB1 HB2 CYS HG HG CYS C C CYS CA CA CYS CB CB CYS N N CYS O O CYS SG SG GLU HN HN GLU HA HA GLU HB2 HB1 GLU HB1 HB2 GLU HG2 HG1 GLU HG1 HG2 GLU HE2 GLU C C GLU CA CA GLU CB CB GLU CG CG GLU CD CD GLU N N GLU O O GLU OE1 OE1 GLU OE2 OE2 GLN HN HN GLN HA HA GLN HB2 HB1 GLN HB1 HB2 GLN HG2 HG1 GLN HG1 HG2 GLN HE21 HE21 GLN HE22 HE22 GLN C C GLN CA CA GLN CB CB GLN CG CG GLN CD CD GLN N N GLN NE2 NE2 GLN O O GLN OE1 OE1 GLY HN HN GLY HA2 HA1 GLY HA1 HA2 GLY C C GLY CA CA GLY N N GLY O O HIS HN HN HIS HA HA HIS HB2 HB1 HIS HB1 HB2 HIS HD1 HD1 HIS HD2 HD2 HIS HE1 HE1 HIS HE2 HE2 HIS C C HIS CA CA HIS CB CB HIS CG CG HIS CD2 CD2 HIS CE1 CE1 HIS N N HIS ND1 ND1 HIS NE2 NE2 HIS O O ILE HN HN ILE HA HA ILE HB HB ILE HG12 HG11 ILE HG11 HG12 ILE HG21 HG21 ILE HG22 HG22 ILE HG23 HG23 ILE HD11 HD11 ILE HD12 HD12 ILE HD13 HD13 ILE C C ILE CA CA ILE CB CB ILE CG1 CG1 ILE CG2 CG2 ILE CD1 CD1 ILE N N ILE O O LEU HN HN LEU HA HA LEU HB2 HB1 LEU HB1 HB2 LEU HG HG LEU HD11 HD11 LEU HD12 HD12 LEU HD13 HD13 LEU HD21 HD21 LEU HD22 HD22 LEU HD23 HD23 LEU C C LEU CA CA LEU CB CB LEU CG CG LEU CD1 CD1 LEU CD2 CD2 LEU N N LEU O O LYS HN HN LYS HA HA LYS HB2 HB1 LYS HB1 HB2 LYS HG2 HG1 LYS HG1 HG2 LYS HD2 HD1 LYS HD1 HD2 LYS HE2 HE1 LYS HE1 HE2 LYS HZ1 HZ1 LYS HZ2 HZ2 LYS HZ3 HZ3 LYS C C LYS CA CA LYS CB CB LYS CG CG LYS CD CD LYS CE CE LYS N N LYS NZ NZ LYS O O MET HN HN MET HA HA MET HB2 HB1 MET HB1 HB2 MET HG2 HG1 MET HG1 HG2 MET HE1 HE1 MET HE2 HE2 MET HE3 HE3 MET C C MET CA CA MET CB CB MET CG CG MET CE CE MET N N MET O O MET SD SD PHE HN HN PHE HA HA PHE HB2 HB1 PHE HB1 HB2 PHE HD1 HD1 PHE HD2 HD2 PHE HE1 HE1 PHE HE2 HE2 PHE HZ HZ PHE C C PHE CA CA PHE CB CB PHE CG CG PHE CD1 CD1 PHE CD2 CD2 PHE CE1 CE1 PHE CE2 CE2 PHE CZ CZ PHE N N PHE O O PRO HT2 HN2 PRO HT1 HN1 PRO HA HA PRO HB2 HB1 PRO HB1 HB2 PRO HG2 HG1 PRO HG1 HG2 PRO HD2 HD1 PRO HD1 HD2 PRO C C PRO CA CA PRO CB CB PRO CG CG PRO CD CD PRO N N PRO O O SER HN HN SER HA HA SER HB2 HB1 SER HB1 HB2 SER HG HG SER C C SER CA CA SER CB CB SER N N SER O O SER OG OG THR HN HN THR HA HA THR HB HB THR HG1 HG1 THR HG21 HG21 THR HG22 HG22 THR HG23 HG23 THR C C THR CA CA THR CB CB THR CG2 CG2 THR N N THR O O THR OG1 OG1 TRP HN HN TRP HA HA TRP HB2 HB1 TRP HB1 HB2 TRP HD1 HD1 TRP HE1 HE1 TRP HE3 HE3 TRP HZ2 HZ2 TRP HZ3 HZ3 TRP HH2 HH2 TRP C C TRP CA CA TRP CB CB TRP CG CG TRP CD1 CD1 TRP CD2 CD2 TRP CE2 CE2 TRP CE3 CE3 TRP CZ2 CZ2 TRP CZ3 CZ3 TRP CH2 CH2 TRP N N TRP NE1 NE1 TRP O O TYR HN HN TYR HA HA TYR HB2 HB1 TYR HB1 HB2 TYR HD1 HD1 TYR HD2 HD2 TYR HE1 HE1 TYR HE2 HE2 TYR HH HH TYR C C TYR CA CA TYR CB CB TYR CG CG TYR CD1 CD1 TYR CD2 CD2 TYR CE1 CE1 TYR CE2 CE2 TYR CZ CZ TYR N N TYR O O TYR OH OH VAL HN HN VAL HA HA VAL HB HB VAL HG11 HG21 VAL HG12 HG22 VAL HG13 HG23 VAL HG21 HG11 VAL HG22 HG12 VAL HG23 HG13 VAL C C VAL CA CA VAL CB CB VAL CG1 CG2 VAL CG2 CG1 VAL N N VAL O O